ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate

C15H17N3O4 — CID 90844376

IUPACethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1c(C=C=CN(C)C)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H17N3O4/c1-5-22-15(21)12-10(7-6-8-17(2)3)13(19)18(4)14(20)11(12)9-16/h7-8,19H,5H2,1-4H3
InChIKeyHEMMRIMQYDFLGO-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.83
Rot. Bonds4

About ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate

ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate (PubChem CID 90844376) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate
PubChem CID90844376
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate
SMILESCCOC(=O)c1c(C=C=CN(C)C)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H17N3O4/c1-5-22-15(21)12-10(7-6-8-17(2)3)13(19)18(4)14(20)11(12)9-16/h7-8,19H,5H2,1-4H3
InChIKeyHEMMRIMQYDFLGO-UHFFFAOYSA-N
XLogP0.83
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate with MolForge

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Related Compounds

6-hydroxy-1,4-dimethyl-5-(3-morpholin-4-ylpropa-1,2-dienyl)-2-oxopyridine-3-carbonitrile
CID 91089130
propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 3460140
6-hydroxy-1,4-dimethyl-5-(2-methylpropanoyl)-2-oxopyridine-3-carbonitrile
CID 19115005
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
5-[3-(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)propa-1,2-dienyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carboxamide
CID 176544199
2-hydroxy-4,5-dimethylidene-6-oxo-1-propylpyridine-3-carbonitrile
CID 91209185
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]pyridine-3-carbonitrile
CID 19115027
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 1021405

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate?
The IUPAC name of ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate (CID 90844376) is ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate is CCOC(=O)c1c(C=C=CN(C)C)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate?
The InChIKey is HEMMRIMQYDFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-5-22-15(21)12-10(7-6-8-17(2)3)13(19)18(4)14(20)11(12)9-16/h7-8,19H,5H2,1-4H3.
What are the key properties of ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate?
ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-[3-(dimethylamino)propa-1,2-dienyl]-2-hydroxy-1-methyl-6-oxopyridine-4-carboxylate is sourced from PubChem (CID 90844376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).